Interaction Scheme
Molecule
N,N-bis(diisopropyl-4-nitrophenyl)isophthalamide
Host
Tribromoacetamido-cyclohexyl-4-nitro-1H-pyrrole...
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 85.0 | ± 39.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 21.9 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -10.9 | ± 1.23 | -2.61 | ± 0.29 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 1H | ||
| = | 0.3 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Chloroform-D |
Please find here information about the dataset this interaction is part of.
| Citation: |
H. Adams, S. L. Cockroft, C. Guardigli, C. A. Hunter, K. R. Lawson, J. Perkins, S. E. Spey, C. J. Urch, R. Ford, SupraBank 2024, Experimental Measurement of Noncovalent Interactions Between Halogens and Aromatic Rings (dataset). https://doi.org/10.34804/supra.2021092871 |
| Link: | https://doi.org/10.34804/supra.2021092871 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
H. Adams, S. L. Cockroft, C. Guardigli, C. A. Hunter, K. R. Lawson, J. Perkins, S. E. Spey, C. J. Urch, R. Ford, ChemBioChem 2004, 5, 657–665. |
| Link: | https://doi.org/10.1002/cbic.200400018 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of N,N-bis(diisopropyl-4-nitrophenyl)isophthalamide (0.23529411764705882 M) and Tribromoacetamido-cyclohexyl-4-nitro-1H-pyrrole-bisaniline (0 — 0.47058823529411764 M).
Please sign in: customize the simulation by signing in to the SupraBank.
